(2R,4S,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one, CAS No. 477-90-7

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(2R,4S,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one CAS No.477-90-7 / Cat No.EBD490861

Formula: C14H16O9

Molecular Weight:328.27

Synonyms:

bergenin monohydrate

3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxypyrano[3,2-c][2]benzopyran-6(2H)-one

bergenin

3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one

(2R,4S,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one

(2R,3S,4S,4aS,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one

Bergeninum

Bengenin

(2R,4S,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

bergenin

3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one

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Properties
Safety Information
NMR Spectrum

Properties

Density:

1.639 g/cm3
Melting point:

237-240 °C(lit.)
Boiling point:

658.9 °C at 760 mmHg
Flashing point:

250.7 °C
Storage temperature:

−20°C
Solubility:

Soluble in water, soluble in alcohol

Safety Information

Symbol:
Signal words:

Warning
Hazard statements:

H315 Causes skin irritation.

H319 Causes serious eye irritation.

H335 May cause respiratory irritation.
Precautionary statements:

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

NMR Spectrum

Prediction： NMR (DMSO-d6, 400 MHz): delta 7.07 (s, 1H, Ar- H), 4.96 (d, J = 10.4 Hz, 1H, 10b), 3.99 (dd, 1H, H-4a), 3.82 (dd, 1H, H-4), 3.77 (s, 3H, OCH3), 3.59 (dd, 1H, H-l l a), 3.55 (m, 1H, H-2), 3.43 (dd, 1H, H-l lb), 3.19 (dd, 1H, H-3);

¹H NMR

¹³C NMR